Spectral Similarity Search based on
74,435,185 Structures from PUBCHEM using
CSEARCH - Technology


Description of Request


Please cite this service as:

   W. Robien; http://c13nmr.at/similar/eval.php    

Automatic Resubmit:

Multiplicity omitted

  Request submitted via: 

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  Requested by: 
    test@test123.abc.info   

  Requested on: 
    2021:05:19 at 19:08   


This page will be kept for 30 days here

  Name of Project: 
    Test1   

  Comment: 
    Dereplication-engine   

  Name of Compound: 
    Propionic_acid,ethylester
    400MHz   



Summary of Supplied Data


Peaklist given - consists of 5 Lines




 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Hydrogens 

 Deviation (ppm) 
  1 
  174.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  2 
  60.00 
 ? 
 C or CH or CH2 or CH3  
  2.50 
  3 
  27.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  4 
  14.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  5 
  9.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 


Spectrum





 Additional Constraints given 

Any range more than 2*deviation (ppm) away from a query shiftvalue
remains without line(s) in reference compounds

 Minimum number of signals in reference compounds: 
3
 Maximum number of signals in reference compounds: 
7

Constraint from molecular weight already applied during search

 Lower limit for molecular weight: 
85.00
 Upper limit for molecular weight: 
120.00
 N  
 Element must be absent  
 O  
 Element must be present 
 P  
 Element must be absent  
 S  
 Element must be absent  
 F  
 Element must be absent  
 Cl  
 Element must be absent  
 Br  
 Element must be absent  
 I  
 Element must be absent  
 other 
 Element must be absent  


 Elemental Composition of Reference Structures 
 Total number of reference compounds: 
74,435,185
 Compounds containing:  N  
 67,903,871 
 Compounds containing:  O  
 67,577,895 
 Compounds containing:  P  
 930,048 
 Compounds containing:  S  
 23,841,191 
 Compounds containing:  F  
 13,496,062 
 Compounds containing:  Cl  
 13,294,181 
 Compounds containing:  Br  
 4,754,113 
 Compounds containing:  I  
 705,469 
 Compounds containing:  other 
 1,987,940 


 Available entries at each Screening-Step 
  Total number of entries: 
    74,435,185  
  Applying requested elemental composition: 
    2,773,229   entries remain  
  Applying requested number of signals: 
    170,467   entries remain  





Entries per line found out of 170,467 compounds

 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Deviation (ppm) 

 Entries found 

 Evaluation result 
  1 
  174.00 
 ? 
  3.00 
 30,069 
 Unspecific line  
  2 
  60.00 
 ? 
  2.50 
 33,144 
 Unspecific line  
  3 
  27.00 
 ? 
  3.00 
 66,806 
 Unspecific line  
  4 
  14.00 
 ? 
  3.00 
 40,103 
 Unspecific line  
  5 
  9.00 
 ? 
  3.00 
 21,657 
 Unspecific line  




Spectrum


 Number of coincident lines versus number of entries 

 Number of coincident lines 
5 Lines given


 Number of entries 

 Further Processing 
  5 
 157 
 Selected for detailled analysis 
  4 
 1,843 
 Selected for detailled analysis 
  3 
 11,161 
   
  2 
 39,071 
   
  1 
 71,997 
   

 

Best 18 Proposals shown for Compound: Propionic_acid,ethylester::400MHz


   0.87 - 0.87ppm  
    3x found   
   FKRCODPIKNYEAC   
 
      
   0.87 - 0.87ppm  
    1x found   
   BYLOWVUCDFUYIQ   
 
      
   0.87 - 0.87ppm  
    1x found   
   UPRLWNPAOPKPCE   
 
      
   0.87 - 0.87ppm  
    1x found   
   IRGLFRDZYNBBCO   
 
      
   0.87 - 0.87ppm  
    1x found   
   SQKCNILPACLIRC   
 
      
   0.87 - 0.87ppm  
    1x found   
   GOKITYWXYBHPKU   
 
      
   0.87 - 0.87ppm  
    1x found   
   LVCAAHDUTLIBML   
 
      
   0.87 - 0.87ppm  
    1x found   
   MUQMZQYQIIZBIT   
 
      
   0.87 - 0.87ppm  
    1x found   
   NWIUUTFORIXPJC   
 
      
   2.02 - 2.02ppm  
    1x found   
   SFAMKDPMPDEXGH   
 
      
   2.45 - 2.45ppm  
    1x found   
   MJRMRENRBUDEGM   
 
      
   4.17 - 4.17ppm  
    1x found   
   UFTRVHTYHBMWOF   
 
      
   5.25 - 5.25ppm  
    1x found   
   YMRCZGBILKTSCL   
 
      
   5.25 - 5.25ppm  
    1x found   
   OYGDMLWOJBKWLN   
 
      
   5.25 - 5.25ppm  
    4x found   
   OCWLYWIFNDCWRZ   
 
      
   5.38 - 5.38ppm  
    1x found   
   ODZSNSOKRZBPDY   
 
      
   6.77 - 6.88ppm  
    2x found   
   MDQZVJSUBKPTHG   
 
      
   8.49 - 8.49ppm  
    1x found   
   YHXLBJJLZTWBAZ   
 
      



2,000 Structure proposals found for your C-NMR Spectrum



90 Entries will be shown because of your selection of additional constraints


 Similarity 
(ppm)		  Structure Diagram   Molecular Formula 
Molecular Weight		  InChIkey 




  0.87 

Details 		Structure from PUBCHEM  C5H10O2 

MWT = 102.055 		 Proposal #1 


 FKRCODPIKNYEAC-UHFFFAOYSA-N 

 PUBCHEM Compound:  7749 




  0.87 

Details 		Structure from PUBCHEM  C5H8O2 

MWT = 100.055 		 Proposal #2 


 BYLOWVUCDFUYIQ-UHFFFAOYSA-N 

 PUBCHEM Compound:  45120489 




  0.87 

Details 		Structure from PUBCHEM  C5H10O2 

MWT = 103.055 		 Proposal #3 


 FKRCODPIKNYEAC-HOSYLAQJSA-N 

 PUBCHEM Compound:  12229103 




  0.87 

Details 		Structure from PUBCHEM  C5H10O2 

MWT = 107.055 		 Proposal #4 


 FKRCODPIKNYEAC-WNWXXORZSA-N 

 PUBCHEM Compound:  89254459 




  0.87 

Details 		Structure from PUBCHEM  C5H9O2 

MWT = 101.055 		 Proposal #5 


 UPRLWNPAOPKPCE-UHFFFAOYSA-N 

 PUBCHEM Compound:  5371171 




  0.87 

Details 		Structure from PUBCHEM  C5H9O2 

MWT = 101.055 		 Proposal #6 


 IRGLFRDZYNBBCO-UHFFFAOYSA-N 

 PUBCHEM Compound:  57419189 




  0.87 

Details 		Structure from PUBCHEM  C5H9O2 

MWT = 101.055 		 Proposal #7 


 SQKCNILPACLIRC-UHFFFAOYSA-N 

 PUBCHEM Compound:  12568583 




  0.87 

Details 		Structure from PUBCHEM  C5H9O2+ 

MWT = 101.055 		 Proposal #8 


 GOKITYWXYBHPKU-UHFFFAOYSA-N 

 PUBCHEM Compound:  57582310 




  0.87 

Details 		Structure from PUBCHEM  C5H8O2 

MWT = 100.055 		 Proposal #9 


 LVCAAHDUTLIBML-UHFFFAOYSA-N 

 PUBCHEM Compound:  53630283 




  0.87 

Details 		Structure from PUBCHEM  C5H9O2+ 

MWT = 101.055 		 Proposal #10 


 MUQMZQYQIIZBIT-UHFFFAOYSA-N 

 PUBCHEM Compound:  91194346 




  0.87 

Details 		Structure from PUBCHEM  C5H9O2- 

MWT = 101.055 		 Proposal #11 


 NWIUUTFORIXPJC-UHFFFAOYSA-N 

 PUBCHEM Compound:  91508541 




  2.02 

Details 		Structure from PUBCHEM  C5H10O3 

MWT = 118.055 		 Proposal #12 


 SFAMKDPMPDEXGH-UHFFFAOYSA-N 

 PUBCHEM Compound:  545098 




  2.45 

Details 		Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #13 


 MJRMRENRBUDEGM-UHFFFAOYSA-N 

 PUBCHEM Compound:  2735228 




  4.17 

Details

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #14 


 UFTRVHTYHBMWOF-UHFFFAOYSA-N 

 PUBCHEM Compound:  14318253 




  5.25 

Details

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #15 


 YMRCZGBILKTSCL-UHFFFAOYSA-N 

 PUBCHEM Compound:  59258212 




  5.25 

Details

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #16 


 OYGDMLWOJBKWLN-UHFFFAOYSA-N 

 PUBCHEM Compound:  59990131 




  5.25 

Details

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #17 


 OCWLYWIFNDCWRZ-UHFFFAOYSA-N 

 PUBCHEM Compound:  13357 




  5.25 

Details

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #18 


 OCWLYWIFNDCWRZ-YFKPBYRVSA-N 

 PUBCHEM Compound:  643001 




  5.25 

Details

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #19 


 OCWLYWIFNDCWRZ-RXMQYKEDSA-N 

 PUBCHEM Compound:  644216 




  5.25 

Details

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 119.066 		 Proposal #20 


 OCWLYWIFNDCWRZ-HPRDVNIFSA-N 

 PUBCHEM Compound:  60069722 




  5.38 

Details

Different pattern		 Structure from PUBCHEM  C6H8O2 

MWT = 112.066 		 Proposal #21 


 ODZSNSOKRZBPDY-UHFFFAOYSA-N 

 PUBCHEM Compound:  11228776 




  6.77 

Details

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #22 


 MDQZVJSUBKPTHG-YFKPBYRVSA-N 

 PUBCHEM Compound:  57939696 




  6.88 

Details

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #23 


 MDQZVJSUBKPTHG-UHFFFAOYSA-N 

 PUBCHEM Compound:  27893 




  8.49 

Details

Different pattern		 Structure from PUBCHEM  C6H8O2 

MWT = 112.066 		 Proposal #24 


 YHXLBJJLZTWBAZ-UHFFFAOYSA-N 

 PUBCHEM Compound:  12491392 




  13.89 

Different pattern		 Structure from PUBCHEM  C5H6O3 

MWT = 114.055 		 Proposal #25 


 VOVAKSXCTQYGIH-DMTCNVIQSA-N 

 PUBCHEM Compound:  89189889 




  13.89 

Different pattern		 Structure from PUBCHEM  C5H6O3 

MWT = 114.055 		 Proposal #26 


 VOVAKSXCTQYGIH-IUYQGCFVSA-N 

 PUBCHEM Compound:  55303491 




  13.93 

Different pattern		 Structure from PUBCHEM  C7H10O 

MWT = 110.077 		 Proposal #27 


 MFKQNKFYXTXLMB-UHFFFAOYSA-N 

 PUBCHEM Compound:  15084427 




  14.56 

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #28 


 CBSYYWQEKMTXTJ-UHFFFAOYSA-N 

 PUBCHEM Compound:  12367599 




  14.81 

Different pattern		 Structure from PUBCHEM  C5H8O3 

MWT = 116.055 		 Proposal #29 


 JQEBZBUGQPSANC-UHFFFAOYSA-N 

 PUBCHEM Compound:  268572 




  14.81 

Different pattern		 Structure from PUBCHEM  C5H8O3 

MWT = 116.055 		 Proposal #30 


 JQEBZBUGQPSANC-ONEGZZNKSA-N 

 PUBCHEM Compound:  5381014 




  14.81 

Different pattern		 Structure from PUBCHEM  C5H7O3- 

MWT = 115.055 		 Proposal #31 


 JQEBZBUGQPSANC-UHFFFAOYSA-M 

 PUBCHEM Compound:  53442773 




  14.81 

Different pattern		 Structure from PUBCHEM  C5H7O3- 

MWT = 115.055 		 Proposal #32 


 JQEBZBUGQPSANC-ONEGZZNKSA-M 

 PUBCHEM Compound:  86648308 




  15.10 

Different pattern		 Structure from PUBCHEM  C6H14O2 

MWT = 118.066 		 Proposal #33 


 CASOXAYOCHCWQU-UHFFFAOYSA-N 

 PUBCHEM Compound:  22558530 




  16.48 

Different pattern		 Structure from PUBCHEM  C6H8O2 

MWT = 112.066 		 Proposal #34 


 PSBUQOAVEMYGEF-UHFFFAOYSA-N 

 PUBCHEM Compound:  15570377 




  18.21 

Different pattern		 Structure from PUBCHEM  C6H8O2 

MWT = 112.066 		 Proposal #35 


 QQXRKGCBOXGHLK-UHFFFAOYSA-N 

 PUBCHEM Compound:  85518914 




  19.00 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #36 


 LRKICXFRWQUFSZ-UHFFFAOYSA-N 

 PUBCHEM Compound:  86167614 




  19.00 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #37 


 LRKICXFRWQUFSZ-SSDOTTSWSA-N 

 PUBCHEM Compound:  24767552 




  19.58 

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #38 


 AOJIRGQJECGWRU-UHFFFAOYSA-N 

 PUBCHEM Compound:  53653613 




  19.87 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #39 


 KNSUQQKLXTYXIY-UHFFFAOYSA-N 

 PUBCHEM Compound:  54004268 




  21.54 

Different pattern		 Structure from PUBCHEM  C7H12O 

MWT = 112.077 		 Proposal #40 


 UZKBINWCPUCLNB-UHFFFAOYSA-N 

 PUBCHEM Compound:  14940678 




  25.38 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #41 


 KFRVYYGHSPLXSZ-UHFFFAOYSA-N 

 PUBCHEM Compound:  13527 




  25.38 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 119.077 		 Proposal #42 


 KFRVYYGHSPLXSZ-FIBGUPNXSA-N 

 PUBCHEM Compound:  10534657 




  25.38 

Different pattern		 Structure from PUBCHEM  C7H15O 

MWT = 115.077 		 Proposal #43 


 NFHQDZUNLMHWRI-UHFFFAOYSA-N 

 PUBCHEM Compound:  57481895 




  25.39  		Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #44 


 BEBFQDLORXWCFR-UHFFFAOYSA-N 

 PUBCHEM Compound:  12936855 




  25.44 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #45 


 JBMOKWDQRGLVSY-UHFFFAOYSA-N 

 PUBCHEM Compound:  53682321 




  25.51 

Different pattern		 Structure from PUBCHEM  C6H12O 

MWT = 100.066 		 Proposal #46 


 MTIROVVXMQNOSL-UHFFFAOYSA-N 

 PUBCHEM Compound:  58104734 




  25.51 

Different pattern		 Structure from PUBCHEM  C6H14O 

MWT = 102.066 		 Proposal #47 


 XGLHRCWEOMNVKS-ZCFIWIBFSA-N 

 PUBCHEM Compound:  54468195 




  25.51 

Different pattern		 Structure from PUBCHEM  C6H14O 

MWT = 102.066 		 Proposal #48 


 XGLHRCWEOMNVKS-LURJTMIESA-N 

 PUBCHEM Compound:  59954514 




  25.51 

Different pattern		 Structure from PUBCHEM  C6H14O 

MWT = 102.066 		 Proposal #49 


 XGLHRCWEOMNVKS-UHFFFAOYSA-N 

 PUBCHEM Compound:  522007 




  25.56 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #50 


 TYDALWAMLXJDBB-UHFFFAOYSA-N 

 PUBCHEM Compound:  20782632 




  25.56 

Different pattern		 Structure from PUBCHEM  C5H12O2 

MWT = 104.055 		 Proposal #51 


 JLBXCKSMESLGTJ-UHFFFAOYSA-N 

 PUBCHEM Compound:  93269 




  25.56 

Different pattern		 Structure from PUBCHEM  C5H10O2 

MWT = 102.055 		 Proposal #52 


 VOXZYDHLZQKQCB-UHFFFAOYSA-N 

 PUBCHEM Compound:  90787265 




  25.73 

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #53 


 MADOEHZKQDEEDD-XRVVJQKQSA-N 

 PUBCHEM Compound:  11073387 




  25.83  		Structure from PUBCHEM  C5H14O2 

MWT = 106.055 		 Proposal #54 


 OMRDZQXXMYCHBU-UHFFFAOYSA-N 

 PUBCHEM Compound:  9793718 




  25.92 

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #55 


 TYIFOPYCGBVBFC-UHFFFAOYSA-N 

 PUBCHEM Compound:  59557732 




  26.22 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #56 


 NRRLQGHHRCTIAS-ZETCQYMHSA-N 

 PUBCHEM Compound:  59708443 




  26.22 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #57 


 NRRLQGHHRCTIAS-UHFFFAOYSA-N 

 PUBCHEM Compound:  15706803 




  26.39  		Structure from PUBCHEM  C6H12O 

MWT = 100.066 		 Proposal #58 


 ZISUZIXPPXXNPC-WDSKDSINSA-N 

 PUBCHEM Compound:  11804685 




  26.39  		Structure from PUBCHEM  C6H12O 

MWT = 100.066 		 Proposal #59 


 ZISUZIXPPXXNPC-PHDIDXHHSA-N 

 PUBCHEM Compound:  91567965 




  26.45  		Structure from PUBCHEM  C6H12O 

MWT = 100.066 		 Proposal #60 


 ZISUZIXPPXXNPC-UHFFFAOYSA-N 

 PUBCHEM Compound:  12936856 




  26.52  		Structure from PUBCHEM  C7H18O 

MWT = 118.077 		 Proposal #61 


 ZARMDFHSJSIZKQ-UHFFFAOYSA-N 

 PUBCHEM Compound:  54537300 




  26.56 

Different pattern		 Structure from PUBCHEM  C6H12O 

MWT = 100.066 		 Proposal #62 


 ZISUZIXPPXXNPC-NTSWFWBYSA-N 

 PUBCHEM Compound:  59911370 




  26.75  		Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #63 


 MVQNTTWSJWGYBW-UHFFFAOYSA-N 

 PUBCHEM Compound:  91475126 




  26.78 

Different pattern		 Structure from PUBCHEM  C7H12O 

MWT = 112.077 		 Proposal #64 


 BGRNLZJZEUFWIV-UHFFFAOYSA-N 

 PUBCHEM Compound:  90127780 




  26.78 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #65 


 IPKMDCPNAOYUEB-UHFFFAOYSA-N 

 PUBCHEM Compound:  23329956 




  26.84  		Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #66 


 AGOYXRWCLUIGIT-UHFFFAOYSA-N 

 PUBCHEM Compound:  91532137 




  26.92  		Structure from PUBCHEM  C5H10O 

MWT = 86.055 		 Proposal #67 


 BCJPEZMFAKOJPM-UHFFFAOYSA-N 

 PUBCHEM Compound:  520554 




  26.94 

Different pattern		 Structure from PUBCHEM  C5H10O 

MWT = 86.055 		 Proposal #68 


 BCJPEZMFAKOJPM-RFZPGFLSSA-N 

 PUBCHEM Compound:  6427093 




  26.94 

Different pattern		 Structure from PUBCHEM  C5H10O 

MWT = 86.055 		 Proposal #69 


 BCJPEZMFAKOJPM-WHFBIAKZSA-N 

 PUBCHEM Compound:  13357413 




  26.99  		Structure from PUBCHEM  C6H12O 

MWT = 100.066 		 Proposal #70 


 FSYJSAIZYZZLQM-UHFFFAOYSA-N 

 PUBCHEM Compound:  53642689 




  27.34  		Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #71 


 SIFLEUDKOSRPAP-UHFFFAOYSA-N 

 PUBCHEM Compound:  14202705 




  27.38 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #72 


 YYJCIRVETUQAIB-ZETCQYMHSA-N 

 PUBCHEM Compound:  89694917 




  27.38 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #73 


 YYJCIRVETUQAIB-UHFFFAOYSA-N 

 PUBCHEM Compound:  10844367 




  27.39 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #74 


 YNPVNLWKVZZBTM-UHFFFAOYSA-N 

 PUBCHEM Compound:  98346 




  27.39 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #75 


 YNPVNLWKVZZBTM-ZETCQYMHSA-N 

 PUBCHEM Compound:  13463446 




  27.39 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #76 


 YNPVNLWKVZZBTM-SSDOTTSWSA-N 

 PUBCHEM Compound:  13463447 




  27.66 

Different pattern		 Structure from PUBCHEM  C6H14O2 

MWT = 118.066 		 Proposal #77 


 CYVMBANVYOZFIG-LURJTMIESA-N 

 PUBCHEM Compound:  12648202 




  27.66 

Different pattern		 Structure from PUBCHEM  C6H14O2 

MWT = 118.066 		 Proposal #78 


 CYVMBANVYOZFIG-ZCFIWIBFSA-N 

 PUBCHEM Compound:  11804732 




  27.66 

Different pattern		 Structure from PUBCHEM  C6H14O2 

MWT = 118.066 		 Proposal #79 


 CYVMBANVYOZFIG-UHFFFAOYSA-N 

 PUBCHEM Compound:  12648201 




  27.72 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #80 


 ZNAFWUJVHGNGIF-NKWVEPMBSA-N 

 PUBCHEM Compound:  13429647 




  27.72 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #81 


 ZNAFWUJVHGNGIF-RQJHMYQMSA-N 

 PUBCHEM Compound:  13429646 




  27.79  		Structure from PUBCHEM  C7H18O 

MWT = 118.077 		 Proposal #82 


 FOXQTCHXXJKLNK-UHFFFAOYSA-N 

 PUBCHEM Compound:  21646453 




  27.94 

Different pattern		 Structure from PUBCHEM  C7H12O 

MWT = 112.077 		 Proposal #83 


 REZDAVHPQKKTGM-UHFFFAOYSA-N 

 PUBCHEM Compound:  87130811 




  28.10 

Different pattern		 Structure from PUBCHEM  C7H12O 

MWT = 112.077 		 Proposal #84 


 PTTGXCWXVYMEBV-UHFFFAOYSA-N 

 PUBCHEM Compound:  88554936 




  28.26 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #85 


 DVEFUHVVWJONKR-UHFFFAOYSA-N 

 PUBCHEM Compound:  641005 




  28.44 

Different pattern		 Structure from PUBCHEM  C6H14O 

MWT = 102.066 		 Proposal #86 


 IWTBVKIGCDZRPL-ZCFIWIBFSA-N 

 PUBCHEM Compound:  6999792 




  28.44 

Different pattern		 Structure from PUBCHEM  C6H14O 

MWT = 102.066 		 Proposal #87 


 IWTBVKIGCDZRPL-LURJTMIESA-N 

 PUBCHEM Compound:  641003 




  28.44 

Different pattern		 Structure from PUBCHEM  C6H14O 

MWT = 102.066 		 Proposal #88 


 IWTBVKIGCDZRPL-UHFFFAOYSA-N 

 PUBCHEM Compound:  11508 




  28.44 

Different pattern		 Structure from PUBCHEM  C6H13O 

MWT = 101.066 		 Proposal #89 


 FCACGIMTGMLTKJ-UHFFFAOYSA-N 

 PUBCHEM Compound:  57432776 




  28.95 

Different pattern		 Structure from PUBCHEM  C6H12O 

MWT = 100.066 		 Proposal #90 


 OVFUAYYHQWUHCD-PRJDIBJQSA-N 

 PUBCHEM Compound:  86758958 



Detailled Analysis



Structure Proposal #1

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H10O2

MWT = 102.06

PUBCHEM

Search Web for this structure:

FKRCODPIKNYEAC


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #2

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H8O2

MWT = 100.06

PUBCHEM

Search Web for this structure:

BYLOWVUCDFUYIQ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #3

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H10O2

MWT = 103.06

PUBCHEM

Search Web for this structure:

FKRCODPIKNYEAC


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #4

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H10O2

MWT = 107.06

PUBCHEM

Search Web for this structure:

FKRCODPIKNYEAC


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #5

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2

MWT = 101.06

PUBCHEM

Search Web for this structure:

UPRLWNPAOPKPCE

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #6

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2

MWT = 101.06

PUBCHEM

Search Web for this structure:

IRGLFRDZYNBBCO

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #7

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2

MWT = 101.06

PUBCHEM

Search Web for this structure:

SQKCNILPACLIRC

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #8

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2+

MWT = 101.06

PUBCHEM

Search Web for this structure:

GOKITYWXYBHPKU

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #9

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H8O2

MWT = 100.06

PUBCHEM

Search Web for this structure:

LVCAAHDUTLIBML

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #10

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2+

MWT = 101.06

PUBCHEM

Search Web for this structure:

MUQMZQYQIIZBIT

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #11

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2-

MWT = 101.06

PUBCHEM

Search Web for this structure:

NWIUUTFORIXPJC

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #12

 Structure 
 Similarity Measure 
Structure

Deviation = 2.02 ppm

C5H10O3

MWT = 118.06

PUBCHEM

Search Web for this structure:

SFAMKDPMPDEXGH

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #13

 Structure 
 Similarity Measure 
Structure

Deviation = 2.45 ppm

C6H10O2

MWT = 114.07

PUBCHEM

Search Web for this structure:

MJRMRENRBUDEGM

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #14

 Structure 
 Similarity Measure 
Structure

Deviation = 4.17 ppm
(Different pattern)

C6H10O2

MWT = 114.07

PUBCHEM

Search Web for this structure:

UFTRVHTYHBMWOF

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #15

 Structure 
 Similarity Measure 
Structure

Deviation = 5.25 ppm
(Different pattern)

C6H10O2

MWT = 114.07

PUBCHEM

Search Web for this structure:

YMRCZGBILKTSCL

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #16

 Structure 
 Similarity Measure 
Structure

Deviation = 5.25 ppm
(Different pattern)

C6H10O2

MWT = 114.07

PUBCHEM

Search Web for this structure:

OYGDMLWOJBKWLN

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #17

 Structure 
 Similarity Measure 
Structure

Deviation = 5.25 ppm
(Different pattern)

C6H12O2

MWT = 116.07

PUBCHEM

Search Web for this structure:

OCWLYWIFNDCWRZ


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #18

 Structure 
 Similarity Measure 
Structure

Deviation = 5.25 ppm
(Different pattern)

C6H12O2

MWT = 116.07

PUBCHEM

Search Web for this structure:

OCWLYWIFNDCWRZ


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #19

 Structure 
 Similarity Measure 
Structure

Deviation = 5.25 ppm
(Different pattern)

C6H12O2

MWT = 116.07

PUBCHEM

Search Web for this structure:

OCWLYWIFNDCWRZ


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #20

 Structure 
 Similarity Measure 
Structure

Deviation = 5.25 ppm
(Different pattern)

C6H12O2

MWT = 119.07

PUBCHEM

Search Web for this structure:

OCWLYWIFNDCWRZ


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #21

 Structure 
 Similarity Measure 
Structure

Deviation = 5.38 ppm
(Different pattern)

C6H8O2

MWT = 112.07

PUBCHEM

Search Web for this structure:

ODZSNSOKRZBPDY

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #22

 Structure 
 Similarity Measure 
Structure

Deviation = 6.77 ppm
(Different pattern)

C6H10O2

MWT = 114.07

PUBCHEM

Search Web for this structure:

MDQZVJSUBKPTHG


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #23

 Structure 
 Similarity Measure 
Structure

Deviation = 6.88 ppm
(Different pattern)

C6H10O2

MWT = 114.07

PUBCHEM

Search Web for this structure:

MDQZVJSUBKPTHG


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #24

 Structure 
 Similarity Measure 
Structure

Deviation = 8.49 ppm
(Different pattern)

C6H8O2

MWT = 112.07

PUBCHEM

Search Web for this structure:

YHXLBJJLZTWBAZ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Summary of the 1 most frequently occurring parent ring systems
within the 13 best-fitting entries




Occurence:

1 in 13		 Structure


Summary of the 3 most frequently occurring parent ring systems
within the 21 best-fitting entries




Occurence:

1 in 21		 Structure
Occurence:

1 in 21		 Structure
Occurence:

1 in 21		 Structure


Summary of Processing


 Checking existence of data and counting them: 
74,435,185 entries in 0.210 seconds 
 Applying restraints from elemental composition: 
  1.973 seconds, 2,773,229 entries remain
 Applying restraints from number of signals: 
  1.943 seconds, 170,467 entries remain
 Searching 1,444,403,916 chemical shift values line-per-line: 
  20.360 seconds 
 Best 2,000 entries selected for analysis: 
  2.619 seconds 
 Ranking of 2,000 entries by similarity: 
  0.464 seconds 
 Deviation of best match: 
  0.87 ppm 
 Creating table and linking 2,000 structures to 475,803 INCHIKEY-pages: 
  0.919 seconds 
 Detailled Analysis of 24 structures including graphical representation: 
  12.999 seconds 
 Analysis of 21 structures for common parent ring systems 
  0.003 seconds 
 Data transfered from disk: 
 421 MBytes out of 272,265 MBytes
 Program version: 
 20200916_2-3D-zip/00
 Machine: 
 I9-9900K / 16x3.60GHz 


Page written by Wolfgang Robien using CSEARCH-Technology
Page written on 2021:05:19 at 19:08
Page finished on 2021:05:19 at 19:10

Have a nice day !